product_name stringlengths 43 43 | product_smiles stringlengths 23 76 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
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"316DAA7E35CC4340_509C914975E5F05A_6016_UN" | "CC1=C(C=N[N]1CC(=O)O)C(=O)C2=CC3=C(C=C2)OCO3" | 21 | "8C989ECC391138D5" |
"2232748C77D03607_556726FFA10815E6_1031_UN" | "CCCNC(=O)CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "8CA8D3B278493AC1" |
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"09B33D7916338372_54A5263AC0A39BEB_1031_UN" | "CCCN(CC)CC[N]1C(=C(C(=C1C)C(OCC)=O)C)C" | 21 | "8D6AD37719E2B4CC" |
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"EA2EFE90A2FEFBCF_11AEAD6EE0F0E75C_1031_DP" | "COC3(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)CNC3" | 21 | "8E3518E1C3C93BE7" |
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"8867A210A4585C86_49641902DEBAECC9_1031_UN" | "CCCC1=CSC(=N1)[N]2C(=C(C(=C2C)C(OCC)=O)C)C" | 21 | "90ABEC4F07FBC3EE" |
"B608202F16CE22E2_0F2988C0040D60EE_1031_UN" | "CCC(C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2)N(C)C" | 21 | "90B23D4F2734BC55" |
"C224AB2B9F0987FF_ABE1EBD7F8E3775C_2218_UN" | "N3=C(CCC1=CC(=CC=C1)OCC2=CC=CC=C2)N=N[NH]3" | 21 | "90CA41F017D8B678" |
"194E390FDCE9A12A_4CD26389C5BE09D8_6016_UN" | "NCC1=C(C=C(C=C1F)C(=O)C2=CC3=C(C=C2)OCO3)F" | 21 | "90D66C0C894AC157" |
"B2EF3732E8333ACB_4CE21DADD6DB3EDB_6016_UN" | "C1(=CC2=C(C=C1)C=CN=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "90E612289A2FF654" |
"4BA47DBD29751D8B_0F6317DCD5FC26E5_1031_UN" | "CCC(C)(CC)C[N]1C2=C(C(=C1C)C(OCC)=O)CCC2" | 21 | "90F8A253F6C5FA5E" |
"4847ED409799996F_84D5BE1483684224_6016_UN" | "C1(=C(C#N)C=N[N]1C2=CC=CC=C2)C(=O)C3=CC=CC=C3" | 21 | "910127AA824C5208" |
"D54B82C95539AB53_4D1261BFA9344365_6016_UN" | "N[C@H]1C2=C(CC1)C=C(C=C2)C(=O)C3=CC4=C(C=C3)OCO4" | 21 | "91166E3AE5C08BEA" |
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